NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4060 8.3049 120.3279 54.2795 33.4307 174.5168 2 K 3.5540 8.5415 118.6013 57.2035 32.3508 175.4323 3 R 4.6483 8.2184 123.1227 54.3037 33.0800 176.9546 4 T 3.7532 8.5746 110.0824 64.0469 68.4626 173.6298 5 W 4.8069 7.6637 131.1318 56.0901 30.2460 175.4602 6 Q 4.1188 7.5476 126.1479 51.8527 28.2831 172.5908 7 P 3.2776 0.0000 0.0000 63.0827 31.7207 177.0556 8 N 4.5597 8.2364 119.3656 51.4828 41.4954 174.7610 9 R 3.9473 8.7272 128.0620 59.4915 30.2891 178.6369 10 R 3.8480 7.9744 117.5874 59.3761 30.0351 177.9091 11 K 3.7929 7.9387 118.9102 59.7516 32.1079 178.2188 12 R 3.9614 8.1571 118.5610 59.6981 29.8985 178.1364 13 A 4.0769 8.0082 119.8578 54.8640 18.5408 179.4070 14 K 3.8760 8.5378 117.2241 59.3661 32.1465 178.4309 15 T 4.2916 7.8660 114.8694 65.3087 69.1498 176.2364 16 H 4.9216 7.9122 115.4715 55.3287 29.4651 175.0652 17 G 3.9326 7.9814 109.6505 45.2075 0.0000 175.5614 18 F 4.1570 8.7882 121.6208 60.7907 39.3248 177.2972 19 R 3.9409 8.3266 117.0303 59.2162 29.6188 178.6620 20 A 3.9949 7.9174 119.0533 55.2247 18.9064 179.3480 21 R 3.9456 7.7730 116.3796 59.8136 29.9419 179.0782 22 M 3.9629 7.4994 116.8963 58.5422 31.9206 178.8078 23 R 4.0566 7.5047 117.4708 57.9546 30.6966 177.0677 24 T 4.3198 7.1029 113.2344 60.0117 68.1857 173.4901 25 P 4.5549 0.0000 0.0000 65.9610 30.6715 178.8275 26 G 3.6623 7.7651 104.7544 47.6579 0.0000 175.8697 27 G 3.7086 7.8907 107.7851 47.3021 0.0000 175.8285 28 R 3.8476 8.3894 120.8549 59.0528 30.1359 178.6472 29 K 4.1423 7.7389 118.2414 58.0490 32.1858 179.0209 30 V 3.5329 7.7731 118.9875 66.5538 31.6134 177.6780 31 L 4.0724 7.8686 118.1992 57.6329 41.4556 179.0971 32 K 3.8597 8.1215 119.4371 59.7950 32.1077 178.8441 33 R 3.9351 7.9740 117.9112 59.4179 29.9868 179.0471 34 R 3.9018 8.4469 117.9946 59.4144 29.9005 178.9002 35 R 3.9540 7.8928 116.6604 60.1273 30.2842 178.0919 36 Q 3.9150 7.9032 116.7266 59.5039 28.9198 178.2292 37 K 4.0198 8.4875 121.5130 60.6093 32.5273 176.4888 38 G 3.4659 8.1455 109.1576 44.6963 0.0000 173.4723 39 R 3.8590 7.6693 119.4673 56.2647 30.5786 176.5835 40 W 4.5862 8.8033 121.5278 58.2922 29.6589 176.5529 41 R 4.7075 7.9555 117.6795 54.4453 31.9269 174.7354 42 L 4.4027 8.8047 124.6602 56.5700 42.3601 177.0273 43 T 4.6321 7.5347 114.1131 60.7269 70.4777 172.1199 44 P 4.4897 0.0000 0.0000 62.6256 31.5778 176.4003 45 A 4.2135 8.4680 126.8664 52.3313 19.0231 176.2251 46 V 4.4709 7.8408 119.4626 62.2958 34.4723 172.5816 47 R 4.7003 8.1819 118.0066 54.5831 32.1614 174.1195 48 K 4.4250 8.3833 120.3587 55.2366 35.1514 177.3668 *49 R 4.1415 8.3184 116.9677 56.7075 30.0213 174.1192 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.30 4.41 0.00 2.01 2.10 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.54 3.55 0.00 1.80 1.80 0.00 1.61 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.44 1.57 7.81 3 R 8.22 4.65 0.00 1.88 1.89 0.00 3.35 0.00 0.00 3.41 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.58 0.00 4 T 8.57 3.75 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 5 W 7.66 4.81 0.00 3.47 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 Q 7.55 4.12 0.00 1.79 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.55 0.00 0.00 0.00 0.00 0.00 2.26 2.14 0.00 7 P 0.00 3.28 0.00 2.10 2.08 0.00 3.37 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.91 0.00 8 N 8.24 4.56 0.00 2.64 2.55 0.00 0.00 7.20 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 R 8.73 3.95 0.00 1.90 2.00 0.00 3.21 0.00 0.00 3.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.73 0.00 10 R 7.97 3.85 0.00 1.87 1.92 0.00 3.19 0.00 0.00 3.26 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.70 0.00 11 K 7.94 3.79 0.00 1.94 1.98 0.00 1.59 0.00 0.00 1.55 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.52 7.81 12 R 8.16 3.96 0.00 2.18 2.22 0.00 3.48 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.89 0.00 13 A 8.01 4.08 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 K 8.54 3.88 0.00 1.95 1.86 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.13 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.54 7.81 15 T 7.87 4.29 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 16 H 7.91 4.92 0.00 3.17 3.29 0.00 5.66 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.98 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.79 4.16 0.00 3.17 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 R 8.33 3.94 0.00 1.95 2.02 0.00 3.26 0.00 0.00 3.40 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.86 0.00 20 A 7.92 3.99 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 R 7.77 3.95 0.00 1.72 2.00 0.00 3.29 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.78 0.00 22 M 7.50 3.96 0.00 1.85 2.12 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 1.94 0.00 23 R 7.50 4.06 0.00 1.71 1.97 0.00 3.14 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.84 0.00 24 T 7.10 4.32 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 25 P 0.00 4.55 0.00 2.29 2.30 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.04 0.00 26 G 7.77 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.89 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.39 3.85 0.00 1.98 1.96 0.00 3.10 0.00 0.00 3.05 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.80 0.00 29 K 7.74 4.14 0.00 1.88 1.91 0.00 1.62 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.44 7.81 30 V 7.77 3.53 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.93 0.00 0.00 31 L 7.87 4.07 0.00 1.82 1.74 0.57 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.12 3.86 0.00 1.94 1.93 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 R 7.97 3.94 0.00 2.08 1.97 0.00 3.19 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.82 0.00 34 R 8.45 3.90 0.00 1.96 2.02 0.00 3.24 0.00 0.00 3.26 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.85 0.00 35 R 7.89 3.95 0.00 2.10 2.06 0.00 3.24 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.73 0.00 36 Q 7.90 3.91 0.00 2.33 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.84 0.00 0.00 0.00 0.00 0.00 2.40 2.55 0.00 37 K 8.49 4.02 0.00 1.75 2.02 0.00 1.84 0.00 0.00 1.69 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.47 1.49 7.81 38 G 8.15 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.67 3.86 0.00 1.87 2.16 0.00 3.35 0.00 0.00 3.19 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.67 0.00 40 W 8.80 4.59 0.00 3.23 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 R 7.96 4.71 0.00 1.80 1.82 0.00 3.28 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.67 0.00 42 L 8.80 4.40 0.00 1.82 1.81 1.06 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.53 4.63 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 44 P 0.00 4.49 0.00 2.10 2.02 0.00 3.93 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.07 0.00 45 A 8.47 4.21 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 V 7.84 4.47 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.01 0.00 0.00 47 R 8.18 4.70 0.00 1.89 1.84 0.00 3.11 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.73 0.00 48 K 8.38 4.42 0.00 1.74 1.77 0.00 1.81 0.00 0.00 1.77 0.00 0.00 2.85 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.35 1.35 7.81 *49 R 8.32 4.14 0.00 1.57 1.74 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.